Historically, I believe it was the US Navy that originally came up with the limits, but I'm sure there was other research going on throughout the world. If you can find an old US Navy Dive Manual or look through some history books you can find more of the background. If I recall the US Navy determined that very physically fit Navy divers could tolerate exposures up to PPO2 of 2.0 for short duration of time during military operations. These limits were then accepted by commercial divers along with recommendations for OTU limits. Later Dr. Bill Hamilton and Dick Rutkowski developed the first "recreational" nitrox limits and made them more conservative. This might have been in combination with NOAA at the time?? Here's a descent write up on the topic of setting the limits: http://www.swiss-cave-diving.ch/PDF-dateien/Oxygen-Hamilton.pdf
There's lots of good books that cover some of the history of this too. "The Terrible Hours" about the Sqaulus submarine rescue that took place back in the 1930's is good read. It talks about how US Navy Dive Officer Charles "Swede" Momsen came up with some of the limits for deep diving and mix gas to rescue the trapped crew members. I don't recall if covers O2 specifically. There's also lots of good books written about Dr. Hamilton and Rutkowski and early days of tech diving. I think the old NAUI and IANTD manuals covered some of this, but maybe it is glossed over in more the modern nitrox training.
In the end, this is still similar to asking someone how many beers they can handle. Everyone is different and their physiology changes from day to day. Unfortunately, you can't test everyone for their individual susceptibility or account for the environmental stresses they will experience on each unique dive. So the best that is currently available is to recommend conservatism since O2 toxicity and convulsions are very often fatal under water. When I started cave diving it was very common to run 1.4 PPO2 as standard bottom mix. Unfortunately, good people have been lost using the limits and now it is much more accepted to run a 1.2 PPO2. I strongly recommend using 1.2 or below for working or longer duration dives.
I started using 1.3 for the working portion of dives back in 2007-2008 during my NAUI tech training. One of the guys we used to see on the boat in Lake Erie died in a cave of oxtox running a po2 of a little over 1.3. It became policy after that to lower our PO2 for the dives we were doing in cold water with heavy workloads.